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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:20:00 UTC
Update Date2025-03-21 18:36:23 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00110356
Frequency24.2
Structure
Chemical FormulaC8H11NO4S
Molecular Mass217.0409
SMILESCC(O)C(=O)C1CSCC(C(=O)O)=N1
InChI KeyKPMGNYSIKSFQDB-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganic oxygen compounds
Classorganooxygen compounds
Subclass carbonyl compounds
Direct Parent acyloins
Geometric Descriptor aliphatic heteromonocyclic compounds
Alternative Parents
  • azacyclic compounds
  • carboxylic acids
  • dialkylthioethers
  • hydrocarbon derivatives
  • ketimines
  • ketones
  • monocarboxylic acids and derivatives
  • organic oxides
  • organopnictogen compounds
  • propargyl-type 1,3-dipolar organic compounds
  • secondary alcohols
    • Substituents
  • ketimine
  • carboxylic acid
  • imine
  • carboxylic acid derivative
  • propargyl-type 1,3-dipolar organic compound
  • ketone
  • organic oxide
  • aliphatic heteromonocyclic compound
  • organonitrogen compound
  • organopnictogen compound
  • organoheterocyclic compound
  • alcohol
  • azacycle
  • dialkylthioether
  • organic 1,3-dipolar compound
  • monocarboxylic acid or derivatives
  • thioether
  • acyloin
  • secondary alcohol
  • hydrocarbon derivative
  • organic nitrogen compound